3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one

C10H14N2O3 — CID 90822006

IUPAC3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1c(O)ccc1O
InChIInChI=1S/C10H14N2O3/c13-8-4-5-9(14)12(8)7-3-1-2-6-11-10(7)15/h4-5,7,13-14H,1-3,6H2,(H,11,15)
InChIKeyLNOZHMJKAXYRBB-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.74
Rot. Bonds1

About 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one

3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one (PubChem CID 90822006) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
PubChem CID90822006
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one
SMILESO=C1NCCCCC1n1c(O)ccc1O
InChIInChI=1S/C10H14N2O3/c13-8-4-5-9(14)12(8)7-3-1-2-6-11-10(7)15/h4-5,7,13-14H,1-3,6H2,(H,11,15)
InChIKeyLNOZHMJKAXYRBB-UHFFFAOYSA-N
XLogP0.74
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
2-Amino-1-(2,5-dihydroxypyrrol-1-yl)ethanone
CID 53766548
2-(2,5-Dihydroxypyrrol-1-yl)acetamide
CID 53860573
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
3-(2,5-Dihydroxypyrrol-1-yl)pyrrolidin-2-one
CID 54111603
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-2-methylprop-2-enamide
CID 54146652
6-(2,5-dihydroxypyrrol-1-yl)-6-oxo-N-prop-2-enoylhexanamide
CID 54249191
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
2-(2,5-Dihydroxypyrrol-1-yl)butanediamide
CID 54360136

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one (CID 90822006) is 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one is O=C1NCCCCC1n1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
The InChIKey is LNOZHMJKAXYRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-8-4-5-9(14)12(8)7-3-1-2-6-11-10(7)15/h4-5,7,13-14H,1-3,6H2,(H,11,15).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one?
3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one has a molecular weight of 210.23 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)azepan-2-one is sourced from PubChem (CID 90822006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).